2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-butylphenyl)-6-phenylpyrimidin-4-amine

C28H27N5S — CID 118709721

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-butylphenyl)-6-phenylpyrimidin-4-amine
SMILESCCCCc1ccc(Nc2cc(-c3ccccc3)nc(SCc3nc4ccccc4[nH]3)n2)cc1
InChIInChI=1S/C28H27N5S/c1-2-3-9-20-14-16-22(17-15-20)29-26-18-25(21-10-5-4-6-11-21)32-28(33-26)34-19-27-30-23-12-7-8-13-24(23)31-27/h4-8,10-18H,2-3,9,19H2,1H3,(H,30,31)(H,29,32,33)
InChIKeyAFWOLAUHXKXTAU-UHFFFAOYSA-N
MW465.63 g/mol
LogP7.40
Rot. Bonds9

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-butylphenyl)-6-phenylpyrimidin-4-amine

2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-butylphenyl)-6-phenylpyrimidin-4-amine (PubChem CID 118709721) has the molecular formula C28H27N5S and a molecular weight of 465.63 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-butylphenyl)-6-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-butylphenyl)-6-phenylpyrimidin-4-amine
PubChem CID118709721
Molecular FormulaC28H27N5S
Molecular Weight465.63 g/mol
Exact Mass465.20
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-butylphenyl)-6-phenylpyrimidin-4-amine
SMILESCCCCc1ccc(Nc2cc(-c3ccccc3)nc(SCc3nc4ccccc4[nH]3)n2)cc1
InChIInChI=1S/C28H27N5S/c1-2-3-9-20-14-16-22(17-15-20)29-26-18-25(21-10-5-4-6-11-21)32-28(33-26)34-19-27-30-23-12-7-8-13-24(23)31-27/h4-8,10-18H,2-3,9,19H2,1H3,(H,30,31)(H,29,32,33)
InChIKeyAFWOLAUHXKXTAU-UHFFFAOYSA-N
XLogP7.40
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-butylphenyl)-6-phenylpyrimidin-4-amine?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-butylphenyl)-6-phenylpyrimidin-4-amine (CID 118709721) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-butylphenyl)-6-phenylpyrimidin-4-amine.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-butylphenyl)-6-phenylpyrimidin-4-amine?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-butylphenyl)-6-phenylpyrimidin-4-amine is CCCCc1ccc(Nc2cc(-c3ccccc3)nc(SCc3nc4ccccc4[nH]3)n2)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-butylphenyl)-6-phenylpyrimidin-4-amine?
The InChIKey is AFWOLAUHXKXTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5S/c1-2-3-9-20-14-16-22(17-15-20)29-26-18-25(21-10-5-4-6-11-21)32-28(33-26)34-19-27-30-23-12-7-8-13-24(23)31-27/h4-8,10-18H,2-3,9,19H2,1H3,(H,30,31)(H,29,32,33).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-butylphenyl)-6-phenylpyrimidin-4-amine?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-butylphenyl)-6-phenylpyrimidin-4-amine has a molecular weight of 465.63 g/mol, XLogP of 7.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-butylphenyl)-6-phenylpyrimidin-4-amine is sourced from PubChem (CID 118709721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).